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Chemical ID: 6733128
Chemical ID:
6733128
Name [?]:
2-bromo-N-(2-methoxy-5-methyl-phenyl)-butanamide
SMILES [?]:
CCC(C(=O)Nc1cc(ccc1OC)C)Br
InChi [?]:
InChI=1/C12H16BrNO2/c1-4-9(13)12(15)14-10-7-8(2)5-6-11(10)16-3/h5-7,9H,4H2,1-3H3,(H,14,15)
InChi Info:
AuxInfo=1/1/N:1,15,14,2,10,11,8,9,3,7,12,4,16,6,5,13/rA:16cCCCCONCCCCCCOCCBr/rB:s1;s2;s3;d4;s4;s6;s7;d8;s9;d10;d7s11;s12;s13;s9;s3;/rC:;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C12H16BrNO2 |
All Atoms: | 32 |
Heavy Atoms: | 16 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 7.9384 |
Area: | 428.785 |
Solvation: | -2.78122 |
Coulombic: | -28.9725 |
Bond Count [?]
All: | 16 |
Single: | 12 |
Double: | 4 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 286.165 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 2.85 |
LogP (Chemaxon): | 3.25 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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